methyl 2-[4-(cyanomethyl)-10-ethyl-10-methyl-9-oxa-1,4-diazaspiro[5.5]undecan-1-yl]acetate

C16H27N3O3 — CID 5149869

IUPACmethyl 2-[4-(cyanomethyl)-10-ethyl-10-methyl-9-oxa-1,4-diazaspiro[5.5]undecan-1-yl]acetate
SMILESCCC1(C)CC2(CCO1)CN(CC#N)CCN2CC(=O)OC
InChIInChI=1S/C16H27N3O3/c1-4-15(2)12-16(5-10-22-15)13-18(7-6-17)8-9-19(16)11-14(20)21-3/h4-5,7-13H2,1-3H3
InChIKeyWHWVQPWHGUEERK-UHFFFAOYSA-N
MW309.41 g/mol
LogP1.02
Rot. Bonds4

About methyl 2-[4-(cyanomethyl)-10-ethyl-10-methyl-9-oxa-1,4-diazaspiro[5.5]undecan-1-yl]acetate

methyl 2-[4-(cyanomethyl)-10-ethyl-10-methyl-9-oxa-1,4-diazaspiro[5.5]undecan-1-yl]acetate (PubChem CID 5149869) has the molecular formula C16H27N3O3 and a molecular weight of 309.41 g/mol. Its IUPAC name is methyl 2-[4-(cyanomethyl)-10-ethyl-10-methyl-9-oxa-1,4-diazaspiro[5.5]undecan-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-(cyanomethyl)-10-ethyl-10-methyl-9-oxa-1,4-diazaspiro[5.5]undecan-1-yl]acetate
PubChem CID5149869
Molecular FormulaC16H27N3O3
Molecular Weight309.41 g/mol
Exact Mass309.21
IUPAC Namemethyl 2-[4-(cyanomethyl)-10-ethyl-10-methyl-9-oxa-1,4-diazaspiro[5.5]undecan-1-yl]acetate
SMILESCCC1(C)CC2(CCO1)CN(CC#N)CCN2CC(=O)OC
InChIInChI=1S/C16H27N3O3/c1-4-15(2)12-16(5-10-22-15)13-18(7-6-17)8-9-19(16)11-14(20)21-3/h4-5,7-13H2,1-3H3
InChIKeyWHWVQPWHGUEERK-UHFFFAOYSA-N
XLogP1.02
TPSA65.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(cyanomethyl)-10-ethyl-10-methyl-9-oxa-1,4-diazaspiro[5.5]undecan-1-yl]acetate?
The IUPAC name of methyl 2-[4-(cyanomethyl)-10-ethyl-10-methyl-9-oxa-1,4-diazaspiro[5.5]undecan-1-yl]acetate (CID 5149869) is methyl 2-[4-(cyanomethyl)-10-ethyl-10-methyl-9-oxa-1,4-diazaspiro[5.5]undecan-1-yl]acetate.
What is the SMILES notation for methyl 2-[4-(cyanomethyl)-10-ethyl-10-methyl-9-oxa-1,4-diazaspiro[5.5]undecan-1-yl]acetate?
The canonical SMILES for methyl 2-[4-(cyanomethyl)-10-ethyl-10-methyl-9-oxa-1,4-diazaspiro[5.5]undecan-1-yl]acetate is CCC1(C)CC2(CCO1)CN(CC#N)CCN2CC(=O)OC.
What is the InChIKey of methyl 2-[4-(cyanomethyl)-10-ethyl-10-methyl-9-oxa-1,4-diazaspiro[5.5]undecan-1-yl]acetate?
The InChIKey is WHWVQPWHGUEERK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O3/c1-4-15(2)12-16(5-10-22-15)13-18(7-6-17)8-9-19(16)11-14(20)21-3/h4-5,7-13H2,1-3H3.
What are the key properties of methyl 2-[4-(cyanomethyl)-10-ethyl-10-methyl-9-oxa-1,4-diazaspiro[5.5]undecan-1-yl]acetate?
methyl 2-[4-(cyanomethyl)-10-ethyl-10-methyl-9-oxa-1,4-diazaspiro[5.5]undecan-1-yl]acetate has a molecular weight of 309.41 g/mol, XLogP of 1.02, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(cyanomethyl)-10-ethyl-10-methyl-9-oxa-1,4-diazaspiro[5.5]undecan-1-yl]acetate is sourced from PubChem (CID 5149869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).